
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 09:29:51 2023
Arch:   x86_64
Pid:    90800
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.89 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  364 bands from LCAO basis set

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    AuPd      AuPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    AuPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:31:31  -148.891302
iter:   2 09:32:04  -139.760422  -1.28  -1.20
iter:   3 09:32:37  -147.245568  -1.44  -1.27
iter:   4 09:33:09  -139.014353  -1.25  -1.24
iter:   5 09:33:44  -130.802351  -0.57  -1.31
iter:   6 09:34:23  -121.461988  -1.68  -1.69
iter:   7 09:35:01  -116.924720  -1.83  -1.79
iter:   8 09:35:38  -116.767655  -2.41  -1.84
iter:   9 09:36:16  -117.815155  -2.21  -1.91
iter:  10 09:36:54  -115.252831  -2.35  -1.89
iter:  11 09:37:30  -115.207498  -2.67  -2.12
iter:  12 09:38:07  -115.249004c -3.07  -2.19
iter:  13 09:38:45  -114.984523c -3.10  -2.19
iter:  14 09:39:22  -114.919265  -2.96  -2.34
iter:  15 09:39:59  -114.977528c -3.72  -2.53
iter:  16 09:40:36  -114.922894c -3.95  -2.51
iter:  17 09:41:13  -114.875750c -3.54  -2.59
iter:  18 09:41:51  -114.875878c -3.92  -2.87
iter:  19 09:42:28  -114.872796c -4.39  -3.06
iter:  20 09:43:05  -114.869417c -4.74  -3.10
iter:  21 09:43:43  -114.868662c -5.04  -3.43
iter:  22 09:44:20  -114.870066c -5.20  -3.56
iter:  23 09:44:56  -114.868285c -5.91  -3.54
iter:  24 09:45:33  -114.868316c -6.16  -3.75
iter:  25 09:46:12  -114.868470c -5.97  -3.79
iter:  26 09:46:48  -114.868400c -6.50  -3.84
iter:  27 09:47:25  -114.868541c -6.46  -3.87
iter:  28 09:48:02  -114.868557c -6.73  -4.01c
iter:  29 09:48:39  -114.868725c -6.47  -4.16c
iter:  30 09:49:17  -114.868556c -7.15  -4.34c
iter:  31 09:49:53  -114.868669c -7.24  -4.26c
iter:  32 09:50:31  -114.868682c -7.35  -4.55c
iter:  33 09:51:09  -114.868683c -7.55c -4.66c

Converged after 33 iterations.

Dipole moment: (-4.557291, 0.133539, 0.013476) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -183.088442
Potential:      +14.996751
External:        +0.000000
XC:             +57.254140
Entropy (-ST):   -2.202415
Local:           -2.929925
--------------------------
Free energy:   -115.969890
Extrapolated:  -114.868683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47682    1.37675
  0   299     -0.46214    1.31212
  0   300     -0.43571    1.18843
  0   301     -0.39995    1.01195

  1   298     -0.43207    1.17084
  1   299     -0.40186    1.02145
  1   300     -0.37823    0.90363
  1   301     -0.35304    0.78100


Fermi level: -0.39756

No gap

Forces in eV/Ang:
  0 Pd    0.03535   -0.08228    0.05329
  1 Au    0.12684   -0.13431   -0.33161
  2 Pd   -0.03317   -0.04184    0.19202
  3 Pd    0.01234   -0.04715   -0.05712
  4 Pd   -0.00376    0.13554    0.15595
  5 Pd   -0.00963   -0.12636   -0.11740
  6 Pd   -0.00234   -0.40116   -0.04639
  7 Pd   -0.10044    0.21633    0.20572
  8 Pd    0.01251   -0.00159   -0.25437
  9 Pd    0.07635   -0.19249   -0.04713
 10 Au   -0.13497    0.12840   -0.33159
 11 Pd    0.09467    0.09733    0.17395
 12 Pd   -0.00885    0.05468   -0.07592
 13 Pd    0.14804    0.03398    0.00893
 14 Pd   -0.14436   -0.14819   -0.27368
 15 Au   -0.17821    0.16882   -0.36155
 16 Pd   -0.12872    0.42162    0.08476
 17 Au    0.05411   -0.33786    0.11962
 18 Au   -0.00053    0.00986    0.65231
 19 Pd   -0.05642    0.19379    0.11434
 20 Pd   -0.04394   -0.06851    0.06637
 21 Pd   -0.08145    0.03968    0.07944
 22 Pd    0.03833    0.10749    0.05024
 23 Au   -0.00994   -0.01324   -0.11342
 24 Pd    0.00230    0.28792    0.01963
 25 Pd    0.00688    0.00597    0.02313
 26 Pd    0.00060   -0.25351    0.06862
 27 Pd    0.10086    0.10332    0.10605
 28 Pd   -0.00639    0.13822   -0.11339
 29 Pd   -0.07966   -0.19580   -0.07042
 30 Pd    0.10014    0.08616    0.20171
 31 Pd   -0.06833   -0.05021    0.06571
 32 Pd    0.00147   -0.11746   -0.22720
 33 Pd   -0.16107    0.01848    0.02133
 34 Pd    0.14305   -0.26451   -0.39356
 35 Pd    0.14461   -0.01231   -0.16614
 36 Au    0.17044    0.35299    0.31262
 37 Au   -0.05411   -0.16126   -0.04697
 38 Pd   -0.00315   -0.13085    0.15941
 39 Pd    0.05179    0.18036    0.07785

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd           |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |     Pd        Au  |  
 |   Pd        Pd         |  
 |    Au        AuPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd | Au PdPd   Pd Pd   |  
 |   Pd     Pd        Pd  |  
 |    |        Pd         |  
 |    PdPd   Pd PdPd   Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Au        Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.991744   -0.008228   10.005329    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.006340    1.992016    9.966839    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984892    2.001264   12.024650    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994891   -0.004715   11.999735    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987833    0.013554   14.026490    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992694    1.992811   13.999155    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987975    1.965331   16.011703    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983612    0.021633   16.036914    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989460   -0.000159   17.996353    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001292    1.986198   18.017076    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.974712    4.023735    9.966841    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003124    6.026075   10.017395    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987324    6.021810   11.997855    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008460    4.014292   12.006340    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973773    3.996076   13.983527    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975836    6.033225   13.974740    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975337    6.058505   16.024818    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.999068    3.977109   16.028304    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988157    4.011881   18.087020    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988015    6.035721   18.033223    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.994710   -0.006851   10.006637    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974617    2.009415   10.007944    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.002937    2.016196   12.010471    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.981768   -0.001324   11.994106    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999334    0.028792   14.012858    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983450    2.006045   14.013208    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999164    1.980096   16.023204    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992847    0.010332   16.026947    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998464    0.013822   18.010451    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.974796    1.985867   18.014748    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.009118    4.019510   10.020171    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.975929    6.011321   10.006571    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999250    6.004596   11.982727    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.966654    4.012743   12.007581    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.013409    3.984443   13.971538    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997223    6.015111   13.994280    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.016148    6.051642   16.047604    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.977351    3.994768   16.011645    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998789    3.997810   18.037731    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.987941    6.034378   18.029575    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:52:08  -118.020514  -1.57
iter:   2 09:52:46  -127.802108  -1.79  -2.01
iter:   3 09:53:25  -116.173043  -2.31  -1.68
iter:   4 09:54:06  -115.307125  -2.63  -2.19
iter:   5 09:54:44  -115.137316  -3.06  -2.45
iter:   6 09:55:22  -115.081355c -3.09  -2.61
iter:   7 09:56:00  -115.046817c -3.76  -2.69
iter:   8 09:56:39  -115.023652c -3.92  -2.83
iter:   9 09:57:16  -115.022073c -4.55  -3.04
iter:  10 09:57:57  -115.017330c -4.51  -3.11
iter:  11 09:58:35  -115.018291c -4.70  -3.28
iter:  12 09:59:14  -115.018156c -5.13  -3.38
iter:  13 09:59:53  -115.018146c -5.44  -3.47
iter:  14 10:00:32  -115.018576c -5.37  -3.49
iter:  15 10:01:11  -115.017192c -5.47  -3.61
iter:  16 10:01:49  -115.017158c -5.53  -3.75
iter:  17 10:02:29  -115.017062c -6.25  -3.88
iter:  18 10:03:08  -115.016933c -6.08  -3.93
iter:  19 10:03:47  -115.016969c -6.55  -4.11c
iter:  20 10:04:26  -115.016743c -6.55  -4.14c
iter:  21 10:05:07  -115.016914c -7.08  -4.18c
iter:  22 10:05:47  -115.016851c -6.97  -4.24c
iter:  23 10:06:27  -115.016886c -6.97  -4.42c
iter:  24 10:07:06  -115.016907c -7.12  -4.60c
iter:  25 10:07:48  -115.016894c -7.67c -4.71c

Converged after 25 iterations.

Dipole moment: (-4.328565, -2.958262, 0.010634) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -187.694477
Potential:      +18.865009
External:        +0.000000
XC:             +57.887699
Entropy (-ST):   -2.210282
Local:           -2.969984
--------------------------
Free energy:   -116.122035
Extrapolated:  -115.016894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47727    1.35884
  0   299     -0.46401    1.29975
  0   300     -0.43637    1.16940
  0   301     -0.40429    1.01065

  1   298     -0.43762    1.17545
  1   299     -0.40378    1.00809
  1   300     -0.38779    0.92828
  1   301     -0.35369    0.76229


Fermi level: -0.40216

No gap

Forces in eV/Ang:
  0 Pd    0.02182   -0.00604    0.01173
  1 Au    0.00434   -0.00426   -0.14309
  2 Pd    0.05104    0.02793   -0.09841
  3 Pd    0.02365    0.09522   -0.07164
  4 Pd   -0.04523    0.03669   -0.03424
  5 Pd   -0.00824   -0.02011   -0.06736
  6 Pd   -0.02226    0.08366    0.05690
  7 Pd    0.03992   -0.04456   -0.02525
  8 Pd   -0.00224    0.02308    0.01480
  9 Pd    0.00025   -0.08530    0.09126
 10 Au   -0.00671   -0.00736   -0.11871
 11 Pd    0.02346    0.02593    0.06144
 12 Pd   -0.05301   -0.01936   -0.10001
 13 Pd   -0.07619   -0.09484   -0.13548
 14 Pd    0.02342   -0.01394    0.00926
 15 Au    0.08573   -0.05598    0.18972
 16 Pd    0.03408   -0.10666    0.02081
 17 Au   -0.04200    0.12073   -0.05817
 18 Au   -0.02032   -0.00925    0.23031
 19 Pd   -0.04749    0.04862    0.02111
 20 Pd   -0.00899   -0.01371    0.01134
 21 Pd   -0.01909    0.02774    0.04618
 22 Pd   -0.03330   -0.05988   -0.08202
 23 Au   -0.02605    0.00547   -0.00061
 24 Pd    0.01160   -0.00143   -0.01084
 25 Pd    0.00773   -0.06133   -0.00597
 26 Pd    0.02190   -0.03949   -0.01832
 27 Pd   -0.01742    0.03298   -0.03937
 28 Pd   -0.00029    0.11445    0.09438
 29 Pd   -0.00136   -0.06288    0.01141
 30 Pd    0.03147    0.00186    0.04151
 31 Pd   -0.02788   -0.01584   -0.01780
 32 Pd    0.03174    0.04985    0.02093
 33 Pd    0.06707    0.00050   -0.06764
 34 Pd   -0.04443    0.06497    0.07140
 35 Pd   -0.02596    0.01616   -0.01247
 36 Au   -0.09558   -0.05600   -0.11272
 37 Au    0.06846    0.02311    0.08831
 38 Pd    0.01575   -0.05892    0.06315
 39 Pd    0.06961    0.03781    0.09137

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |     Pd        Au  |  
 |   Pd        Pd         |  
 |    AuPd      AuPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd | Au PdPd      Pd   |  
 |   Pd     Pd        Pd  |  
 |    |        Pd         |  
 |    PdPd   Pd PdPd   Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    AuPd      Pd   |  
 |   Pd                   |  
 |    |        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.994333   -0.009895   10.007170    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.008425    1.989842    9.948558    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989429    2.003436   12.017580    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997356    0.003941   11.992009    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983378    0.018904   14.025199    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991765    1.989197   13.991056    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985776    1.968224   16.016637    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.986185    0.020127   16.037150    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989405    0.002068   17.994462    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002316    1.975369   18.025347    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.972290    4.024701    9.950935    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006649    6.029876   10.025658    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982046    6.020641   11.987120    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002979    4.005501   11.993261    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974163    3.992777   13.980843    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.981850    6.029984   13.988482    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976970    6.053640   16.027956    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.995686    3.984442   16.024206    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.986170    4.011109   18.117997    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982650    6.042995   18.036777    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.993259   -0.009084   10.008610    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.971691    2.012637   10.013483    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.000196    2.011772   12.003141    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.979100   -0.000964   11.992561    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000493    0.032424   14.012060    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984293    2.000150   14.012929    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.001305    1.972929   16.022319    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992472    0.014898   16.024502    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998353    0.026780   18.018158    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.973620    1.977178   18.014936    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.013495    4.020820   10.026856    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.972318    6.009120   10.005697    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.002361    6.007913   11.981790    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.971077    4.013034   12.001272    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.010955    3.987306   13.973337    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996590    6.016524   13.990890    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.009071    6.050811   16.040720    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.983310    3.994907   16.019631    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000282    3.990357   18.045970    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.995400    6.040423   18.039494    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:08:47  -116.515181  -2.54
iter:   2 10:09:26  -133.654444  -1.71  -2.10
iter:   3 10:10:05  -116.632064  -2.27  -1.61
iter:   4 10:10:46  -115.169534  -2.79  -2.22
iter:   5 10:11:25  -115.062738  -3.51  -2.71
iter:   6 10:12:04  -115.062845c -4.02  -3.05
iter:   7 10:12:45  -115.047841c -4.73  -3.01
iter:   8 10:13:25  -115.045273c -4.62  -3.32
iter:   9 10:14:05  -115.044675c -5.13  -3.47
iter:  10 10:14:44  -115.044441c -5.67  -3.58
iter:  11 10:15:25  -115.044111c -5.36  -3.65
iter:  12 10:16:05  -115.043789c -5.99  -3.88
iter:  13 10:16:44  -115.046022c -5.89  -3.95
iter:  14 10:17:23  -115.043741c -6.17  -3.60
iter:  15 10:18:04  -115.043680c -6.35  -4.15c
iter:  16 10:18:44  -115.043748c -6.74  -4.38c
iter:  17 10:19:24  -115.043779c -7.11  -4.48c
iter:  18 10:20:02  -115.043791c -7.20  -4.52c
iter:  19 10:20:43  -115.043667c -7.27  -4.61c
iter:  20 10:21:23  -115.043821c -7.54c -4.69c

Converged after 20 iterations.

Dipole moment: (-4.279650, -4.445241, 0.012058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -190.173742
Potential:      +20.899782
External:        +0.000000
XC:             +58.293879
Entropy (-ST):   -2.209280
Local:           -2.959100
--------------------------
Free energy:   -116.148461
Extrapolated:  -115.043821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47911    1.35835
  0   299     -0.46563    1.29823
  0   300     -0.43633    1.15969
  0   301     -0.40653    1.01208

  1   298     -0.44040    1.17944
  1   299     -0.40566    1.00773
  1   300     -0.39166    0.93783
  1   301     -0.35555    0.76186


Fermi level: -0.40411

No gap

Forces in eV/Ang:
  0 Pd    0.00041    0.00613   -0.00712
  1 Au   -0.00263    0.01224   -0.13211
  2 Pd    0.01483    0.01634   -0.10067
  3 Pd   -0.00830    0.00044    0.01045
  4 Pd    0.01649   -0.02617   -0.03945
  5 Pd   -0.00270    0.01150   -0.00487
  6 Pd    0.03306    0.09129    0.05416
  7 Pd    0.00070    0.00001   -0.02765
  8 Pd   -0.00466    0.01786    0.00941
  9 Pd   -0.01809   -0.00631    0.02316
 10 Au    0.00858   -0.01138   -0.10348
 11 Pd    0.01430    0.00306    0.03286
 12 Pd    0.02962   -0.01450   -0.00442
 13 Pd   -0.04366   -0.01490   -0.06405
 14 Pd    0.00828    0.00233   -0.00414
 15 Au   -0.02295    0.00387   -0.04548
 16 Pd   -0.00804   -0.06986    0.02006
 17 Au   -0.04409   -0.02255    0.07370
 18 Au    0.01398   -0.02644    0.13102
 19 Pd   -0.01851    0.02136    0.00964
 20 Pd    0.00613   -0.00869   -0.02525
 21 Pd   -0.00271    0.00890    0.01419
 22 Pd   -0.01669   -0.00164   -0.03524
 23 Au    0.00983    0.01304   -0.01115
 24 Pd   -0.00715   -0.01637   -0.03063
 25 Pd   -0.00664    0.02867   -0.02290
 26 Pd   -0.02288    0.05230   -0.02026
 27 Pd   -0.01861   -0.04868   -0.01199
 28 Pd    0.01049    0.01712    0.04507
 29 Pd    0.01421   -0.02506    0.02236
 30 Pd    0.00782   -0.00025    0.01273
 31 Pd   -0.02017    0.00120   -0.03810
 32 Pd   -0.01970    0.01241    0.05761
 33 Pd    0.03862   -0.01805   -0.00438
 34 Pd    0.00250   -0.00457    0.01372
 35 Pd   -0.00211   -0.00946    0.01280
 36 Au    0.03702   -0.03412    0.04812
 37 Au    0.02563    0.03494    0.07218
 38 Pd   -0.00343   -0.03171   -0.00866
 39 Pd    0.00879    0.03658    0.01521

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |     Pd        Au  |  
 |   Pd        Pd         |  
 |    AuPd      AuPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd        Pd  |  
 |    |        Pd         |  
 |    PdPd   Pd PdPd   Pd |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    AuPd      Pd   |  
 |   Pd                   |  
 |    |        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.995954   -0.010342   10.007428    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.009810    1.989714    9.918643    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993761    2.006672   12.000691    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997577    0.008395   11.989050    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983281    0.018788   14.019777    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990843    1.988235   13.985453    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989209    1.980515   16.026615    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.987154    0.020410   16.034446    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988787    0.005748   17.993487    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.000718    1.967726   18.032772    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.971515    4.024272    9.926293    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011010    6.032826   10.035545    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983319    6.018264   11.980378    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994688    3.998886   11.977357    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974802    3.990593   13.977452    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.980963    6.029641   13.987656    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976072    6.043392   16.032864    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.987986    3.983512   16.032917    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987060    4.007050   18.156163    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976910    6.050846   18.040600    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.993118   -0.011838   10.006470    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.969338    2.015804   10.018828    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.996588    2.009718   11.994546    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.978997    0.000984   11.989604    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000125    0.033527   14.007450    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983850    2.001034   14.009695    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999255    1.975130   16.019359    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.990177    0.011055   16.022051    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999727    0.036798   18.028010    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.974577    1.968042   18.017808    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.017432    4.021919   10.033227    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.967223    6.007858   10.000235    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.001278    6.010832   11.988199    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.978031    4.010758   11.997393    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.010711    3.986867   13.974238    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996684    6.015894   13.990030    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.011318    6.047374   16.045338    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.989808    3.999055   16.033756    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000585    3.981279   18.049969    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.000879    6.049677   18.047319    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:22:22  -115.693262  -2.52
iter:   2 10:23:02  -118.434864  -2.36  -2.29
iter:   3 10:23:43  -115.766966  -2.64  -2.00
iter:   4 10:24:23  -115.095957  -3.42  -2.33
iter:   5 10:25:02  -115.073185  -4.00  -2.98
iter:   6 10:25:43  -115.065349c -4.32  -3.12
iter:   7 10:26:23  -115.063093c -4.85  -3.37
iter:   8 10:27:03  -115.063142c -5.15  -3.48
iter:   9 10:27:43  -115.062260c -5.68  -3.53
iter:  10 10:28:23  -115.062535c -5.69  -3.58
iter:  11 10:29:03  -115.062320c -5.61  -3.76
iter:  12 10:29:42  -115.062098c -6.22  -3.97
iter:  13 10:30:22  -115.062032c -6.45  -4.10c
iter:  14 10:31:03  -115.062019c -6.40  -4.18c
iter:  15 10:31:42  -115.062040c -6.72  -4.39c
iter:  16 10:32:22  -115.062046c -7.15  -4.56c
iter:  17 10:33:02  -115.062079c -7.33  -4.63c
iter:  18 10:33:43  -115.061979c -7.53c -4.69c

Converged after 18 iterations.

Dipole moment: (-4.164517, -5.086231, 0.011021) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -193.486304
Potential:      +23.644541
External:        +0.000000
XC:             +58.850463
Entropy (-ST):   -2.207793
Local:           -2.966783
--------------------------
Free energy:   -116.165876
Extrapolated:  -115.061979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48507    1.36687
  0   299     -0.46946    1.29750
  0   300     -0.43936    1.15501
  0   301     -0.41081    1.01353

  1   298     -0.44523    1.18354
  1   299     -0.41145    1.01674
  1   300     -0.39763    0.94770
  1   301     -0.35955    0.76190


Fermi level: -0.40810

No gap

Forces in eV/Ang:
  0 Pd   -0.00753    0.00178   -0.02893
  1 Au    0.00779    0.00011   -0.07734
  2 Pd    0.00898    0.00088   -0.05088
  3 Pd   -0.01719    0.00789    0.00417
  4 Pd    0.00969   -0.00287    0.00919
  5 Pd   -0.01561    0.03749    0.02381
  6 Pd   -0.00237    0.00885    0.00177
  7 Pd   -0.00972   -0.00260   -0.01972
  8 Pd   -0.00111    0.00629    0.00508
  9 Pd   -0.00887    0.01569    0.02013
 10 Au    0.00461    0.01181   -0.06742
 11 Pd    0.00483   -0.00965   -0.01385
 12 Pd    0.00652   -0.02004    0.00757
 13 Pd   -0.00255    0.00603   -0.00078
 14 Pd    0.00400   -0.00049    0.00741
 15 Au   -0.03013   -0.02560   -0.04168
 16 Pd    0.00385   -0.01442    0.01470
 17 Au   -0.00353   -0.00660    0.07089
 18 Au    0.01213   -0.00971    0.06070
 19 Pd    0.00763    0.00122    0.00598
 20 Pd    0.00763   -0.00108   -0.03379
 21 Pd    0.00300   -0.00617   -0.03603
 22 Pd   -0.02880    0.02353   -0.00463
 23 Au    0.02677   -0.01273   -0.00036
 24 Pd   -0.00614   -0.01870    0.00562
 25 Pd    0.01885    0.04212    0.01061
 26 Pd   -0.00799    0.04849   -0.00738
 27 Pd    0.01375   -0.01226   -0.01739
 28 Pd    0.00006   -0.03285    0.00353
 29 Pd    0.01223    0.00339    0.02478
 30 Pd   -0.00892    0.00663   -0.01334
 31 Pd   -0.00290    0.00867   -0.01744
 32 Pd   -0.00069   -0.02200    0.04488
 33 Pd    0.01540    0.01150    0.01790
 34 Pd   -0.00620   -0.01014    0.00466
 35 Pd    0.01334   -0.02254    0.01435
 36 Au    0.00525   -0.01553    0.07209
 37 Au    0.00521   -0.00297    0.03342
 38 Pd   -0.01201   -0.00751   -0.00917
 39 Pd   -0.01111    0.01467    0.01684

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |     Pd        Au  |  
 |   Pd        Pd         |  
 |    AuPd      AuPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd | Au PdPd      Pd   |  
 |   Pd     Pd        Pd  |  
 |    |        Pd         |  
 |    PdPd   Pd PdPd   Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    AuPd      Pd   |  
 |   Pd                   |  
 |    |        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.996166   -0.010784   10.003644    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.012192    1.988930    9.890942    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998017    2.008542   11.985135    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995792    0.013866   11.986198    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983294    0.020106   14.019098    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.987817    1.992515   13.984657    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989221    1.986634   16.031689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.986764    0.019683   16.030671    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988403    0.008633   17.993252    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.999193    1.964094   18.040968    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.971141    4.026330    9.902600    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014347    6.033554   10.039336    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983008    6.014028   11.975848    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989891    3.994835   11.967855    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975703    3.988683   13.976536    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.977908    6.024559   13.985293    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976869    6.036428   16.037778    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.983881    3.984468   16.045412    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988577    4.003992   18.188201    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.974477    6.056006   18.043958    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.993765   -0.013645   10.001211    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.968061    2.016931   10.016794    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.990079    2.011299   11.988689    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982242   -0.000252   11.988054    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999436    0.032273   14.006589    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.986911    2.005925   14.010221    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998059    1.980922   16.016999    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.991488    0.009452   16.017805    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000138    0.039207   18.034200    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.976368    1.962721   18.022610    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.018781    4.023759   10.035462    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.963932    6.008060    9.995516    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.001843    6.009397   11.996829    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.984041    4.011915   11.996868    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.008919    3.985995   13.975696    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.998629    6.012654   13.990811    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.010598    6.043717   16.055864    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.994632    3.999911   16.046069    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999307    3.974714   18.052584    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.003373    6.056966   18.055717    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:34:41  -115.643295  -2.69
iter:   2 10:35:21  -120.111488  -2.28  -2.33
iter:   3 10:36:00  -115.484373  -2.63  -1.91
iter:   4 10:36:39  -115.099484  -3.41  -2.45
iter:   5 10:37:18  -115.078481  -4.09  -2.98
iter:   6 10:37:58  -115.074352c -4.51  -3.20
iter:   7 10:39:26  -115.070704c -4.91  -3.30
iter:   8 10:40:30  -115.070268c -5.19  -3.52
iter:   9 10:41:11  -115.069980c -5.72  -3.63
iter:  10 10:41:52  -115.070279c -5.78  -3.62
iter:  11 10:42:33  -115.069969c -5.94  -3.80
iter:  12 10:43:15  -115.069822c -6.18  -3.99
iter:  13 10:43:58  -115.069828c -6.51  -4.10c
iter:  14 10:44:39  -115.069737c -6.48  -4.26c
iter:  15 10:45:20  -115.069847c -6.81  -4.38c
iter:  16 10:46:03  -115.069682c -7.10  -4.40c
iter:  17 10:46:43  -115.069699c -7.44c -4.46c

Converged after 17 iterations.

Dipole moment: (-4.036405, -5.312536, 0.012488) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.766232
Potential:      +26.347995
External:        +0.000000
XC:             +59.426603
Entropy (-ST):   -2.205446
Local:           -2.975343
--------------------------
Free energy:   -116.172421
Extrapolated:  -115.069699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49139    1.37720
  0   299     -0.47357    1.29829
  0   300     -0.44321    1.15463
  0   301     -0.41553    1.01747

  1   298     -0.44981    1.18667
  1   299     -0.41826    1.03110
  1   300     -0.40242    0.95195
  1   301     -0.36350    0.76198


Fermi level: -0.41204

No gap

Forces in eV/Ang:
  0 Pd   -0.00727   -0.00793   -0.03237
  1 Au    0.00775    0.00002   -0.01947
  2 Pd   -0.00961    0.00107   -0.00434
  3 Pd   -0.00838   -0.01309    0.00411
  4 Pd    0.01554   -0.00318    0.00371
  5 Pd   -0.01079    0.02601    0.02956
  6 Pd    0.00219   -0.02148   -0.00800
  7 Pd   -0.00277    0.00721   -0.00328
  8 Pd    0.00422   -0.00412   -0.00326
  9 Pd   -0.00273    0.01283   -0.00513
 10 Au    0.00119    0.01452   -0.01753
 11 Pd    0.00320   -0.00796   -0.02748
 12 Pd    0.00898   -0.00322    0.00410
 13 Pd    0.00832    0.01162    0.01353
 14 Pd    0.00426   -0.00330    0.01719
 15 Au   -0.01867   -0.00665   -0.02002
 16 Pd    0.00062    0.01697    0.00904
 17 Au   -0.00412   -0.00829    0.03592
 18 Au    0.00230    0.00332   -0.00501
 19 Pd    0.00553   -0.00577    0.01448
 20 Pd    0.01184   -0.00223   -0.00182
 21 Pd   -0.00093   -0.00978   -0.03269
 22 Pd    0.01282    0.00570    0.01570
 23 Au   -0.00133    0.01155    0.00735
 24 Pd   -0.00292   -0.00513    0.01375
 25 Pd    0.00166    0.01576   -0.01423
 26 Pd    0.00054    0.00048    0.01155
 27 Pd   -0.00300   -0.00106    0.00083
 28 Pd   -0.00320   -0.03025   -0.03480
 29 Pd    0.00335    0.01386    0.00967
 30 Pd   -0.00882    0.01094   -0.02195
 31 Pd    0.00189    0.00876    0.00171
 32 Pd    0.00229   -0.00748   -0.00772
 33 Pd   -0.00881   -0.00652   -0.00347
 34 Pd    0.00284   -0.00700    0.00931
 35 Pd    0.00645   -0.01714    0.03243
 36 Au    0.01208    0.00605    0.01823
 37 Au   -0.00499    0.00169    0.00841
 38 Pd   -0.00296    0.00295    0.00799
 39 Pd   -0.00983   -0.00662   -0.00062

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.396    12.396   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     62.057    62.057   1.3% ||
Hamiltonian:                                 8.542     0.058   0.0% |
 Atomic:                                     1.620     0.791   0.0% |
  XC Correction:                             0.829     0.829   0.0% |
 Calculate atomic Hamiltonians:              4.270     4.270   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 2.556     2.556   0.1% |
LCAO initialization:                        57.100     0.383   0.0% |
 LCAO eigensolver:                           5.851     0.002   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.341     0.341   0.0% |
  Potential matrix:                          5.401     5.401   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              49.595    49.595   1.1% |
 Set positions (LCAO WFS):                   1.270     0.288   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.686     0.686   0.0% |
  ST tci:                                    0.230     0.230   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.542     0.542   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                4456.735   123.018   2.6% ||
 Davidson:                                3798.120   737.582  15.8% |-----|
  Apply H:                                 381.975   374.095   8.0% |--|
   HMM T:                                    7.880     7.880   0.2% |
  Subspace diag:                           684.135     0.027   0.0% |
   calc_h_matrix:                          486.871   103.336   2.2% ||
    Apply H:                               383.535   375.477   8.1% |--|
     HMM T:                                  8.058     8.058   0.2% |
   diagonalize:                             37.529    37.529   0.8% |
   rotate_psi:                             159.707   159.707   3.4% ||
  calc. matrices:                         1405.262   630.174  13.5% |----|
   Apply H:                                775.088   759.243  16.3% |------|
    HMM T:                                  15.845    15.845   0.3% |
  diagonalize:                             301.484   301.484   6.5% |--|
  rotate_psi:                              287.683   287.683   6.2% |-|
 Density:                                  329.565     0.005   0.0% |
  Atomic density matrices:                   1.209     1.209   0.0% |
  Mix:                                     126.334   126.334   2.7% ||
  Multipole moments:                         0.084     0.084   0.0% |
  Pseudo density:                          201.933   201.928   4.3% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              192.393     1.247   0.0% |
  Atomic:                                   32.671    14.926   0.3% |
   XC Correction:                           17.745    17.745   0.4% |
  Calculate atomic Hamiltonians:           101.347   101.347   2.2% ||
  Communicate:                               0.042     0.042   0.0% |
  Poisson:                                   0.723     0.723   0.0% |
  XC 3D grid:                               56.364    56.364   1.2% |
 Orthonormalize:                            13.639     0.002   0.0% |
  calc_s_matrix:                             2.148     2.148   0.0% |
  inverse-cholesky:                          0.181     0.181   0.0% |
  projections:                               7.619     7.619   0.2% |
  rotate_psi_s:                              3.689     3.689   0.1% |
Set symmetry:                                0.010     0.010   0.0% |
Other:                                      59.565    59.565   1.3% ||
-------------------------------------------------------------------
Total:                                              4656.973 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 10:47:28 2023
